MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01136950

Type: Neutral
Formula: C₂₀H₁₉NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1ccccc1)CC2)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2S2/c1-15-7-9-16(10-8-15)20-18-12-14-24-19(18)11-13-21(20)25(22,23)17-5-3-2-4-6-17/h2-10,12,14,20H,11,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2625 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -5.2987	SlogP: 4.48839	Reactive groups: 0

Topological Properties
Globularity: 0.254842	Sterimol/B1: 2.16394	Sterimol/B2: 2.91024	Sterimol/B3: 4.93804
Sterimol/B4: 10.0882	Sterimol/L: 14.2609

Surface and Volume Properties
Accessible surface: 572.082	Positive charged surface: 302.486	Negative charged surface: 269.596	Volume: 341.875
Hydrophobic surface: 517.933	Hydrophilic surface: 54.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.